MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00415131

Type: Ionized
Formula: C₂₂H₂₆N₃OS+

SMILES:

s1c2c(nc1C1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)CC)cccc2

InChI:

InChI=1/C22H25N3OS/c1-2-16-7-9-18(10-8-16)23-21(26)15-25-13-11-17(12-14-25)22-24-19-5-3-4-6-20(19)27-22/h3-10,17H,2,11-15H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8078 kcal/mol

Physical Properties
Molecular Weight: 380.536 g/mol	logS: -5.22285	SlogP: 3.25967	Reactive groups: 0

Topological Properties
Globularity: 0.0280563	Sterimol/B1: 2.34487	Sterimol/B2: 2.42538	Sterimol/B3: 4.22267
Sterimol/B4: 6.71449	Sterimol/L: 22.5144

Surface and Volume Properties
Accessible surface: 688.417	Positive charged surface: 451.853	Negative charged surface: 236.564	Volume: 380
Hydrophobic surface: 584.903	Hydrophilic surface: 103.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00415130
ASINEX-ZINC04966372